MMsINC Database Search


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MMsINC code: MMs01759433

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

o1c(ccc1C)-c1nc(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17NO/c1-16-12-13-22(24-16)21-15-19(17-8-4-2-5-9-17)14-20(23-21)18-10-6-3-7-11-18/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.497 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -7.22432	SlogP: 5.98402	Reactive groups: 0

Topological Properties
Globularity: 0.00342935	Sterimol/B1: 2.1038	Sterimol/B2: 2.51216	Sterimol/B3: 5.81987
Sterimol/B4: 8.95545	Sterimol/L: 15.3707

Surface and Volume Properties
Accessible surface: 588.131	Positive charged surface: 288.467	Negative charged surface: 283.057	Volume: 320.25
Hydrophobic surface: 564.631	Hydrophilic surface: 23.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.